lactofen_CONF184_octanol

Title:	lactofen_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363282
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF184_octanol
Cl	-2.173839	0.950100	2.346709
F	-5.751946	5.060731	-0.629333
F	-5.425061	4.935765	1.493729
F	-4.061657	6.042887	0.257327
O	2.625693	-2.710305	0.541133
O	-1.565200	0.400924	-0.472573
O	2.973473	-5.976733	-0.773635
O	2.926055	-2.361245	-1.651458
O	1.159428	-4.669299	-0.605966
O	4.531345	-0.545621	0.072003
O	4.506114	1.581939	0.227853
N	3.952406	0.518679	0.091188
C	1.858263	-0.694672	-0.332444
C	3.221316	-4.002679	0.445805
C	-0.225578	0.496668	-0.319319
C	2.516442	0.502133	-0.057692
C	0.484268	-0.693005	-0.460866
C	0.435664	1.689048	-0.048627
C	2.561388	-1.995801	-0.568334
C	-2.344455	1.506108	-0.280580
C	1.809754	1.685140	0.081818
C	-3.975641	3.703979	0.105520
C	3.362451	-4.537055	1.858232
C	-2.725909	1.873591	1.003028
C	-2.782715	2.235767	-1.371017
C	2.319745	-4.901272	-0.385271
C	-3.541101	2.973638	1.202134
C	-3.600726	3.334838	-1.180248
C	-4.809262	4.932558	0.309268
C	2.279133	-6.968320	-1.555344
C	2.225368	-6.592344	-3.017008
H	4.205551	-3.928391	-0.024520
H	-0.046780	-1.612837	-0.674993
H	-0.096870	2.623968	0.059748
H	2.319782	2.613273	0.295968
H	3.987778	-3.868755	2.449724
H	3.843166	-5.513584	1.842100
H	2.393849	-4.637783	2.347756
H	-2.483233	1.938720	-2.367504
H	-3.821583	3.245411	2.210330
H	-3.932889	3.896144	-2.043108
H	1.282521	-7.137683	-1.145850
H	2.858243	-7.878969	-1.412569
H	1.769901	-7.410822	-3.575927
H	3.224167	-6.429469	-3.422542
H	1.628194	-5.698164	-3.193091

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.721364
F2	C29	1.336433
F3	C29	1.334978
F4	C29	1.339568
O5	C19	1.321200
O5	C14	1.426213
O6	C15	1.351755
O6	C20	1.365845
O7	C26	1.317119
O7	C30	1.440979
O8	C19	1.199870
O9	C26	1.203683
O10	N12	1.211723
O11	N12	1.206562
N12	C16	1.443756
C13	C19	1.497653
C13	C16	1.393209
C13	C17	1.379985
C14	C26	1.520193
C14	C23	1.516716
C14	H32	1.093363
C15	C17	1.392566
C15	C18	1.390067
C16	C21	1.385055
C17	H33	1.083491
C18	H34	1.081394
C18	C21	1.380273
C20	C24	1.388597
C20	C25	1.383303
C21	H35	1.080472
C22	C27	1.387366
C22	C29	1.498614
C22	C28	1.389254
C23	H36	1.089735
C23	H37	1.088557
C23	H38	1.089940
C24	C27	1.383577
C25	H39	1.082087
C25	C28	1.383290
C27	H40	1.081198
C28	H41	1.081630
C30	H43	1.088593
C30	C31	1.510202
C30	H42	1.090690
C31	H44	1.090755
C31	H45	1.090223
C31	H46	1.089578

Solvation input


CPCM Dielectric	-0.03698302Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26631182	Eh
Nuclear Repulsion	3211.82965099	Eh
Electronic Energy	-5286.09596281	Eh
One Electron Energy	-9237.18336180	Eh
Two Electron Energy	3951.08739899	Eh
Potential Energy	-4141.82879397	Eh
Kinetic Energy	2067.56248215	Eh
Virial Ratio	2.00324238
Dispersion correction	-0.023200961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.05251	-35.31938	-1.26687
y	-53.93566	53.26738	-0.66828
z	-12.33781	12.36297	0.02516
μ [Debye]			3.64125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26631182	Eh
Final Single Point Energy	-2074.28951278
CPCM Dielectric	-0.03698302	Eh
Nuclear Repulsion	3211.82965099	Eh
Dispersion correction	-0.023200961	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License